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4-(4-Bromo-benzyl-ideneamino)-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1-(mor-phol-ino-meth-yl)-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: There are two mol-ecules (A and B) in the asymmetric unit of the title compound, C(26)H(32)BrN(5)OS, with almost identical geometry. The morpholine ring adopts the usual chair conformation in both mol-ecules. The triazole ring forms dihedral angles of 4.84?(6) and 74.19?(6)°, respectively, with the bromo-phenyl and isobutylbenzene rings in mol-ecule A, and angles of 16.68?(7) and 87.29?(6)°, respectively, in mol-ecule B. Intra-molecular C-H?S hydrogen bonds generate S(5) and S(6) ring motifs in both independent mol-ecules. The crystal structure is stabilized by C-H?N, C-H?Br and C-H?O hydrogen-bonding inter-actions, together with C-H?? inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2962191 | biostudies-literature | 2008 Jul

REPOSITORIES: biostudies-literature

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4-(4-Bromo-benzyl-ideneamino)-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1-(mor-phol-ino-meth-yl)-1H-1,2,4-triazole-5(4H)-thione.

Fun Hoong-Kun HK Jebas Samuel Robinson SR Patil P S PS Kalluraya B B Muralidharan A A

Acta crystallographica. Section E, Structure reports online 20080723 Pt 8

There are two mol-ecules (A and B) in the asymmetric unit of the title compound, C(26)H(32)BrN(5)OS, with almost identical geometry. The morpholine ring adopts the usual chair conformation in both mol-ecules. The triazole ring forms dihedral angles of 4.84 (6) and 74.19 (6)°, respectively, with the bromo-phenyl and isobutylbenzene rings in mol-ecule A, and angles of 16.68 (7) and 87.29 (6)°, respectively, in mol-ecule B. Intra-molecular C-H⋯S hydrogen bonds generate S(5) and S(6) ring motifs in ...[more]

PMID: 21203272

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3-{1-[4-(2-Methyl-prop-yl)phen-yl]eth-yl}-1-(morpholinometh-yl)-4-(4-nitro-benzyl-ideneamino)-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title ibuprofen-containing Mannich derivative, C(26)H(32)N(6)O(3)S, crystallizes with two independent mol-ecules in the asymmetric unit. The morpholine ring in each mol-ecule adopts a chair conformation. The 1,2,4-triazole ring forms dihedral angles of 2.13?(10) and 75.52?(10)° with the two substituted benzene rings in one mol-ecule, with corresponding values of 19.36?(11)° and 89.03?(10)° in the other. The nitro groups are twisted from the attached benzene ring in each mol-ecule. In the crystal packing, mol-ecules are linked into supra-molecular chains via weak C-H?O, C-H?N and C-H?S inter-actions, and C-H?? and N-O?? links also occur.

| S-EPMC2968455 | biostudies-literature

4-[(E)-4-Bromo-benzyl-ideneamino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(21)H(23)BrN(4)S, the 4-bromo-benzyl-idene group is disordered over two orientations with occupancies of 0.504?(5) and 0.496?(5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751?(19) and 0.249?(19). The benzene rings of the isobutylphenyl and bromo-phenyl (major disorder component) groups form dihedral angles of 71.63?(11) and 21.8?(3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related mol-ecules exist as centrosymmetric N-H?S hydrogen-bonded dimers.

| S-EPMC2969682 | biostudies-literature

3-[1-(4-Isobutyl-phen-yl)eth-yl]-4-[(E)-4-methyl-benzyl-ideneamino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(22)H(26)N(4)S, the dihedral angles formed by the triazole ring with the two benzene rings are 87.51 (3) and 20.98 (3)°. The benzene rings are inclined at 71.88 (2)°. An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. The crystal packing is strengthened by inter-molecular N-H⋯S hydrogen bonding and π-π stacking inter-actions between the triazole and benzene rings, with a centroid-centroid distance of 3.6618 (5) Å, together with N⋯N [2.1299 (9)-2.2121 (9) Å] short contacts and C-H⋯π inter-actions. In the crystal packing, mol-ecules are stacked along the a axis.

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4-Amino-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title triazole compound, C(14)H(20)N(4)S, the dihedral angle between the triazole and benzene rings is 83.29?(11)°. The methine H atom and two methyl groups of the isobutyl group are disordered over two sites with occupancies of 0.684?(9) and 0.316?(9). In the crystal structure, N-H?S hydrogen bonds link the mol-ecules into chains running along the b axis. These chains are cross-linked into a two-dimensional network parallel to the ab plane by C-H?S hydrogen bonds.

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3-{1-[4-(2-Methyl-prop-yl)phen-yl]eth-yl}-4-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(20)H(23)N(3)S, the central 1,2,4-triazole ring makes dihedral angles of 69.76?(9) and 81.69?(8)°, respectively, with the phenyl and benzene rings. In the crystal, mol-ecules are linked into a centrosymmetric dimer by a pair of inter-molecular N-H?S hydrogen bonds, generating an R(2) (2)(8) ring motif.

| S-EPMC3212329 | biostudies-literature

4-[(E)-2,6-Dichloro-benzyl-ideneamino]-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title Schiff base compound, C(21)H(22)Cl(2)N(4)S, the triazole ring makes dihedral angles of 2.15?(11) and 87.48?(11)° with the 2,6-dichloro-phenyl and methyl-propyl-phenyl rings, respectively. Weak intra-molecular C-H?S and C-H?Cl inter-actions generate S(6) and S(5) ring motifs, respectively. In the crystal structure, centrosymmetrically related mol-ecules are linked into dimers by N-H?S hydrogen bonds. These dimers are arranged into sheets parallel to the ab plane and are stacked along the c axis. C-H?? inter-actions involving the methyl-propyl-phenyl ring and ?-? inter-actions involving the dichloro-phenyl ring [centroid-centroid distance = 3.5865?(3)?Å] are also observed.

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4-[(E)-4-Methoxy-benzyl-ideneamino]-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(22)H(26)N(4)OS, the benzene rings of the (2-methyl-prop-yl)phenyl and 4-methoxy-phenyl units form dihedral angles of 66.85?(3) and 25.96?(3)°, respectively, with the triazole ring. The dihedral angle between the two benzene rings is 87.42?(2)°. The -CH(CH(3)) linkage is disordered over two orientations with occupancies of 0.907?(3) and 0.093?(3). An intra-molecular C-H?S hydrogen bond generates an S(6) ring motif. Inter-molecular N-H?S hydrogen bonds and C-H?? inter-actions are observed.

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3-[1-(4-Isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(19)N(3)S, the dihedral angle between the mean planes of the five- and six-membered rings is 74.69?(4)°. Pairs of inter-molecular N-H?S inter-actions link neighbouring mol-ecules into dimers with R(2) (2)(8) ring motifs. These dimers are then linked together by the same type of inter-actions into an infinite one-dimensional chain along the b axis.

| S-EPMC2968424 | biostudies-literature

4-(4-Bromo-benzyl-ideneamino)-1-(diphenyl-amino-meth-yl)-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(34)H(34)BrN(5)S, the two phenyl rings of the diphenyl-amino-methyl group are inclined at an angle of 73.86?(8)° and they form dihedral angles of 74.04?(8) and 48.74?(8)° with the triazole ring. Intra-molecular C-H?S hydrogen bonds generate S(6) and S(5) ring motifs. The crystal structure is stabilized by weak C-H?? inter-actions.

| S-EPMC2961489 | biostudies-literature

(E)-1-[(Diphenyl-amino)meth-yl]-4-(4-fluoro-benzyl-ideneamino)-3-[1-(4-iso-butyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title 1,2,4-triazole compound, C(34)H(34)FN(5)S, exists in a trans configuration with respect to the acyclic C=N bond. An intra-molecular C-H?S contact generates a six-membered ring, producing an S(6) ring motif. The essentially planar 1,2,4-triazole ring [maximum deviation 0.008?(1)?Å] is inclined at 21.43?(5) and 83.03?(6)°, respectively, with respect to the flurophenyl unit and the isobutyl-substituted benzene ring. The diphenyl-amino unit is not planar, as indicated by the dihedral angle between two phenyl rings of 76.95?(6)°. The crystal structure is stabilized by C-H?? and ?-? [centroid-centroid distance = 3.6169?(6)?Å] inter-actions; mol-ecules are stacked along the b axis.

| S-EPMC2980061 | biostudies-literature

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